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ASINEX-ZINC02435812

 MMsINC code: MMs00271286
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1ccc(cc1)C(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C21H22ClN3O4/c1-2-29-17-9-7-16(8-10-17)24-19(26)13-18-20(27)23-11-12-25(18)21(28)14-3-5-15(22)6-4-14/h3-10,18H,2,11-13H2,1H3,(H,23,27)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -4.73666  SlogP: 2.7081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621402  Sterimol/B1: 3.54434  Sterimol/B2: 3.99985  Sterimol/B3: 6.53678
  Sterimol/B4: 7.12266  Sterimol/L: 17.0841 
 
 Surface and Volume Properties
  Accessible surface: 677.206  Positive charged surface: 400.257  Negative charged surface: 276.95  Volume: 374.875
  Hydrophobic surface: 522.562  Hydrophilic surface: 154.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.